4-amino-3-(2-fluoroethyl)benzoic acid

C9H10FNO2 — CID 174510469

IUPAC4-amino-3-(2-fluoroethyl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1CCF
InChIInChI=1S/C9H10FNO2/c10-4-3-6-5-7(9(12)13)1-2-8(6)11/h1-2,5H,3-4,11H2,(H,12,13)
InChIKeyGPZIAFFEQYWUAE-UHFFFAOYSA-N
MW183.18 g/mol
LogP1.48
Rot. Bonds3

About 4-amino-3-(2-fluoroethyl)benzoic acid

4-amino-3-(2-fluoroethyl)benzoic acid (PubChem CID 174510469) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is 4-amino-3-(2-fluoroethyl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(2-fluoroethyl)benzoic acid
PubChem CID174510469
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name4-amino-3-(2-fluoroethyl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1CCF
InChIInChI=1S/C9H10FNO2/c10-4-3-6-5-7(9(12)13)1-2-8(6)11/h1-2,5H,3-4,11H2,(H,12,13)
InChIKeyGPZIAFFEQYWUAE-UHFFFAOYSA-N
XLogP1.48
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(2-nitroethyl)benzoic acid
CID 67243487
3,4-bis(fluoromethyl)benzoic acid
CID 67445489
4-amino-3-(butoxymethyl)benzoic acid
CID 174748446
1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone
CID 174926902
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
3-(aminomethyl)-4-(carboxymethyl)benzoic acid
CID 171318180
3-amino-4-(iodomethyl)benzoic acid
CID 91883414
3-amino-4-hydroxybenzoic acid
CID 161134080
4-fluoro-3-propylbenzoic acid
CID 11745258
3-(2-amino-5-fluorophenyl)propanoic acid
CID 84658918
4-amino-3-(carboxymethoxy)benzoic acid
CID 11310358

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-fluoroethyl)benzoic acid?
The IUPAC name of 4-amino-3-(2-fluoroethyl)benzoic acid (CID 174510469) is 4-amino-3-(2-fluoroethyl)benzoic acid.
What is the SMILES notation for 4-amino-3-(2-fluoroethyl)benzoic acid?
The canonical SMILES for 4-amino-3-(2-fluoroethyl)benzoic acid is Nc1ccc(C(=O)O)cc1CCF.
What is the InChIKey of 4-amino-3-(2-fluoroethyl)benzoic acid?
The InChIKey is GPZIAFFEQYWUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2/c10-4-3-6-5-7(9(12)13)1-2-8(6)11/h1-2,5H,3-4,11H2,(H,12,13).
What are the key properties of 4-amino-3-(2-fluoroethyl)benzoic acid?
4-amino-3-(2-fluoroethyl)benzoic acid has a molecular weight of 183.18 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-fluoroethyl)benzoic acid is sourced from PubChem (CID 174510469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).